4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid

C15H22N2O4 — CID 60978071

IUPAC4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
SMILESCOCCNC(=O)C(C)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-11(14(18)16-8-9-21-3)17(2)10-12-4-6-13(7-5-12)15(19)20/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyBHHKKRDRJSNUFJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.97
Rot. Bonds8

About 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid

4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid (PubChem CID 60978071) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
PubChem CID60978071
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
SMILESCOCCNC(=O)C(C)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-11(14(18)16-8-9-21-3)17(2)10-12-4-6-13(7-5-12)15(19)20/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyBHHKKRDRJSNUFJ-UHFFFAOYSA-N
XLogP0.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 60978207
4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 61196142
2-[2-hydroxypropyl(methyl)amino]-N-(2-methoxyethyl)propanamide
CID 62334710
(2R)-N-(2-methoxyethyl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]propanamide
CID 97064296
2-[benzyl(2-hydroxyethyl)amino]-N-(2-methoxyethyl)propanamide
CID 60685211
2-[[3-(aminomethyl)phenyl]methyl-methylamino]-N-(3-methoxypropyl)propanamide
CID 43248778
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
methyl 2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]acetate
CID 55028897
2-[(4-fluorophenyl)methyl-propanoylamino]-N-(2-methoxyethyl)propanamide
CID 133213000
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-methoxyethyl)propanamide
CID 133149381
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 50960177

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid (CID 60978071) is 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid is COCCNC(=O)C(C)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid?
The InChIKey is BHHKKRDRJSNUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(14(18)16-8-9-21-3)17(2)10-12-4-6-13(7-5-12)15(19)20/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid?
4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 60978071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).